pychum.engine.orca._dataclasses

Classes

BlockType	Create a collection of name/value pairs.
OrcaBlock	Helper class that provides a standard way to create an ABC using
UnitConversion
Atom
Coords
GeomScan
GeomBlock	Helper class that provides a standard way to create an ABC using
LBFGSSettings
FIRESettings
ReparamSettings
ConvTolSettings
IDPPSettings
OptimSettings
FreeEndSettings
ZoomSettings
SpringSettings
RestartSettings
TSGuessSettings
FixCenterSettings
NebBlock	Helper class that provides a standard way to create an ABC using
OrcaConfig

Module Contents

class pychum.engine.orca._dataclasses.BlockType(*args, **kwds)

Bases: enum.Enum

Create a collection of name/value pairs.

Example enumeration:

>>> class Color(Enum):
...     RED = 1
...     BLUE = 2
...     GREEN = 3

Access them by:

• attribute access:

  >>> Color.RED
  <Color.RED: 1>
  

• value lookup:

  >>> Color(1)
  <Color.RED: 1>
  

• name lookup:

  >>> Color['RED']
  <Color.RED: 1>
  

Enumerations can be iterated over, and know how many members they have:

>>> len(Color)
3

>>> list(Color)
[<Color.RED: 1>, <Color.BLUE: 2>, <Color.GREEN: 3>]

Methods can be added to enumerations, and members can have their own attributes – see the documentation for details.

NEB = 'neb'

GEOM = 'geom'

class pychum.engine.orca._dataclasses.OrcaBlock

Bases: abc.ABC

Helper class that provides a standard way to create an ABC using inheritance.

abstractmethod block_type() → BlockType

class pychum.engine.orca._dataclasses.UnitConversion

inp: str

out: str

class pychum.engine.orca._dataclasses.Atom

x: float = 0.0

y: float = 0.0

z: float = 0.0

symbol: str = None

is_ghost: bool = False

embedding_potential: bool = False

is_frozen: bool = False

isotope: float | None = None

nuclear_charge: float | None = None

fragment_number: int | None = None

is_dummy: bool = False

point_charge: float | None = None

bond_atom: int | None = None

bond_length: float | None = None

angle_atom: int | None = None

angle: float | None = None

dihedral_atom: int | None = None

dihedral: float | None = None

is_frozen_x: bool = False

is_frozen_y: bool = False

is_frozen_z: bool = False

__post_init__()

class pychum.engine.orca._dataclasses.Coords

charge: int

multiplicity: int

fmt: str

filedat: str = ''

atoms: list[Atom] = []

class pychum.engine.orca._dataclasses.GeomScan

atoms: list[int]

range: list[float]

points: int

class pychum.engine.orca._dataclasses.GeomBlock

Bases: OrcaBlock

Helper class that provides a standard way to create an ABC using inheritance.

bonds: list[GeomScan] = []

dihedrals: list[GeomScan] = []

angles: list[GeomScan] = []

block_type() → BlockType

class pychum.engine.orca._dataclasses.LBFGSSettings

reparam_on_restart: bool = False

memory: int = 20

precondition: bool = True

dr: float = 0.002

restart_on_maxmove: bool = True

class pychum.engine.orca._dataclasses.FIRESettings

init_damp: float = 0.1

damp_decr: float = 0.99

step_incr: float = 1.1

step_decr: float = 0.5

max_step: float = 5.0

retention: int = 5

class pychum.engine.orca._dataclasses.ReparamSettings

interp: str = 'linear'

every: int = 0

tol: float = 0.0

__post_init__()

class pychum.engine.orca._dataclasses.ConvTolSettings

units: str = 'Eh/Bohr'

maxfp_i: float = 0.005

rmsfp_i: float = 0.003

maxf_ci: float = 0.0005

rmsf_ci: float = 0.0003

turn_on_ci: float = 0.02

scale: int = 10

class pychum.engine.orca._dataclasses.IDPPSettings

tol_maxf: float = 0.01

maxmove: float = 0.05

alpha: float = 0.01

nmax: int = 3000

quatern: bool = True

ksp: float = 1.0

debug: bool = False

class pychum.engine.orca._dataclasses.OptimSettings

method: str = 'LBFGS'

maxmove: float = 0.2

stepsize: float = 1.0

maxiter: float = 500

local: bool = False

__post_init__()

class pychum.engine.orca._dataclasses.FreeEndSettings

use: bool = False

opt_type: str = 'PERP'

ec: float = 0.0

ec_end: float = 0.0

kappa: float = 1.0

__post_init__()

class pychum.engine.orca._dataclasses.ZoomSettings

tol_turn_on: float = 0.0

offset: int = 2

auto: bool = True

tol_scale: int = 10

alpha: float = 0.5

interpolation: str = 'linear'

printfulltrj: bool = True

__post_init__()

class pychum.engine.orca._dataclasses.SpringSettings

spring_kind: str = 'image'

const1: float = 0.01

const2: float = 0.1

energy_weighted: bool = True

perpspring: str = 'no'

llt_cos: bool = True

__post_init__()

class pychum.engine.orca._dataclasses.RestartSettings

gbw_basename: str = None

allxyz: str = None

__post_init__()

class pychum.engine.orca._dataclasses.TSGuessSettings

xyz_struct: str = None

pdb_struct: str = None

ts_img: int = -1

__post_init__()

class pychum.engine.orca._dataclasses.FixCenterSettings

active: bool = True

remove_extern_force: bool = True

class pychum.engine.orca._dataclasses.NebBlock

Bases: OrcaBlock

Helper class that provides a standard way to create an ABC using inheritance.

end_xyz: str

nimgs: int

convtype: str = 'CIONLY'

printlevel: int = 4

neb_ts: bool = False

neb_ci: bool = False

quatern: str = 'ALWAYS'

climbingimage: bool = True

check_scf_conv: bool = True

preopt: bool = False

nsteps_foundintermediate: int = 30

abortif_foundintermediate: bool = False

npts_interpol: int = 10

interpolation: str = 'IDPP'

tangent: str = 'IMPROVED'

lbfgs_settings: LBFGSSettings

fire_settings: FIRESettings

reparam_settings: ReparamSettings

idpp_settings: IDPPSettings

zoom_settings: ZoomSettings

optim_settings: OptimSettings

convtol_settings: ConvTolSettings

free_end_settings: FreeEndSettings

spring_settings: SpringSettings

restart_settings: RestartSettings

tsguess_settings: TSGuessSettings

fix_center_settings: FixCenterSettings

__post_init__()

block_type() → BlockType

class pychum.engine.orca._dataclasses.OrcaConfig

kwlines: str

coords: Coords

blocks: dict[BlockType, OrcaBlock]

extra_blocks: dict[str, str]

add_block(block: OrcaBlock)